BioLiP

PDB

BioLiP

PDB CCD ID:

ADL

Number of entries in BioLiP:

Chemical formula:

C16 H12 O5

InChI:

InChI=1S/C16H12O5/c17-11-3-1-2-8-6-9-4-5-10(7-12(18)19)15(20)14(9)16(21)13(8)11/h1-5,17,20H,6-7H2,(H,18,19)

InChIKey:

IXLRLZOYKJERRA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)Cc3c(O)c2C(=O)c1c(O)cccc1Cc2cc3
OpenEye OEToolkits 1.5.0	c1cc2c(c(c1)O)C(=O)c3c(ccc(c3O)CC(=O)O)C2
CACTVS 3.341	OC(=O)Cc1ccc2Cc3cccc(O)c3C(=O)c2c1O

Name:

(1,8-DIHYDROXY-9-OXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETIC ACID;
ACETYL DITHRANOL

ChEMBL:

CHEMBL321113

DrugBank:

DB02019

ZINC:

ZINC000006528316

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).